prop-2-ynyl 2-acetyloxyacetate

C7H8O4 — CID 54538072

IUPACprop-2-ynyl 2-acetyloxyacetate
SMILESC#CCOC(=O)COC(C)=O
InChIInChI=1S/C7H8O4/c1-3-4-10-7(9)5-11-6(2)8/h1H,4-5H2,2H3
InChIKeyAYXLLJFKWUDGLS-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.27
Rot. Bonds3

About prop-2-ynyl 2-acetyloxyacetate

prop-2-ynyl 2-acetyloxyacetate (PubChem CID 54538072) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is prop-2-ynyl 2-acetyloxyacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-acetyloxyacetate
PubChem CID54538072
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Nameprop-2-ynyl 2-acetyloxyacetate
SMILESC#CCOC(=O)COC(C)=O
InChIInChI=1S/C7H8O4/c1-3-4-10-7(9)5-11-6(2)8/h1H,4-5H2,2H3
InChIKeyAYXLLJFKWUDGLS-UHFFFAOYSA-N
XLogP-0.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl 2-acetyloxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-acetyloxyacetate?
The IUPAC name of prop-2-ynyl 2-acetyloxyacetate (CID 54538072) is prop-2-ynyl 2-acetyloxyacetate.
What is the SMILES notation for prop-2-ynyl 2-acetyloxyacetate?
The canonical SMILES for prop-2-ynyl 2-acetyloxyacetate is C#CCOC(=O)COC(C)=O.
What is the InChIKey of prop-2-ynyl 2-acetyloxyacetate?
The InChIKey is AYXLLJFKWUDGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-3-4-10-7(9)5-11-6(2)8/h1H,4-5H2,2H3.
What are the key properties of prop-2-ynyl 2-acetyloxyacetate?
prop-2-ynyl 2-acetyloxyacetate has a molecular weight of 156.14 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-acetyloxyacetate is sourced from PubChem (CID 54538072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).